4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid

C18H21NO3 — CID 97324003

IUPAC4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1
InChIInChI=1S/C18H21NO3/c20-17(19-11-15-3-1-2-4-16(15)12-19)10-7-13-5-8-14(9-6-13)18(21)22/h1-2,5-6,8-9,15-16H,3-4,7,10-12H2,(H,21,22)/t15-,16+
InChIKeyNDLXFJPJCHUEDV-IYBDPMFKSA-N
MW299.37 g/mol
LogP2.74
Rot. Bonds4

About 4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid

4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid (PubChem CID 97324003) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid
PubChem CID97324003
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1
InChIInChI=1S/C18H21NO3/c20-17(19-11-15-3-1-2-4-16(15)12-19)10-7-13-5-8-14(9-6-13)18(21)22/h1-2,5-6,8-9,15-16H,3-4,7,10-12H2,(H,21,22)/t15-,16+
InChIKeyNDLXFJPJCHUEDV-IYBDPMFKSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036
4-[3-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-3-oxopropyl]benzoic acid
CID 154868443
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589
4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 119182801
4-[3-[4-[acetyl(methyl)amino]piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 119182756
4-[3-[2-(methoxymethyl)morpholin-4-yl]-3-oxopropyl]benzoic acid
CID 119185780
1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one
CID 56863969
4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
CID 120549555
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-methylphenyl)propan-1-one
CID 66211414
4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768
4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702763
4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 125151434

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid (CID 97324003) is 4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid is O=C(O)c1ccc(CCC(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1.
What is the InChIKey of 4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid?
The InChIKey is NDLXFJPJCHUEDV-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H21NO3/c20-17(19-11-15-3-1-2-4-16(15)12-19)10-7-13-5-8-14(9-6-13)18(21)22/h1-2,5-6,8-9,15-16H,3-4,7,10-12H2,(H,21,22)/t15-,16+.
What are the key properties of 4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid?
4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 97324003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).